Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19186
Title: Quantum chemical study of defective chromium oxide
Authors: Rivera Escobar, R.
Stashans, A.
Keywords: DFT
metadata.dc.date.available: 2013-03-13
2017-06-16T22:03:06Z
Issue Date: 1-Jan-2013
Publisher: Lecture Notes in Engineering and Computer Science
Abstract: Through the use of first-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA), a study of the defective ?-Cr2O3 crystal has been performed. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been studied in the periodic crystalline structure. Ti-doped supercell shows that the nature of the chemical bonding in the neighbourhood of the impurity turns into more ionic one; the microstructure of the defective region displays a tendency of atomic movements away regarding the Ti imperfection. A metallic state is observed implying the ntype conductivity. Similar atomic rearrangements are found in the Ca-doped ?-Cr 2O3 supercell. No local energy levels within the band-gap are observed in this case. In the case of N-doped crystal some atoms move towards the impurity whereas the rest of them move outwards. Presence of the N atom reduces the band-gap width of the material. Finally, there are notable changes upon the magnetic properties of doped ?-Cr2O 3 crystals implying that chromium oxide might not act as an antiferromagnetic substance
metadata.dc.identifier.other: doi
URI: http://dspace.utpl.edu.ec/handle/123456789/19186
ISBN: 20780958
ISSN: 9.79E+17
Other Identifiers: doi
Other Identifiers: doi
metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas



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